N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide

C12H18ClNO2S — CID 106243561

IUPACN-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)NCCC(Cl)COC
InChIInChI=1S/C12H18ClNO2S/c1-3-9-5-7-17-11(9)12(15)14-6-4-10(13)8-16-2/h5,7,10H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyXLLYXWGJBSNGRU-UHFFFAOYSA-N
MW275.80 g/mol
LogP2.68
Rot. Bonds7

About N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide

N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide (PubChem CID 106243561) has the molecular formula C12H18ClNO2S and a molecular weight of 275.80 g/mol. Its IUPAC name is N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
PubChem CID106243561
Molecular FormulaC12H18ClNO2S
Molecular Weight275.80 g/mol
Exact Mass275.07
IUPAC NameN-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide
SMILESCCc1ccsc1C(=O)NCCC(Cl)COC
InChIInChI=1S/C12H18ClNO2S/c1-3-9-5-7-17-11(9)12(15)14-6-4-10(13)8-16-2/h5,7,10H,3-4,6,8H2,1-2H3,(H,14,15)
InChIKeyXLLYXWGJBSNGRU-UHFFFAOYSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxypropyl)thiophene-2-carboxamide
CID 2057652
N-(3-ethoxypropyl)thiophene-2-carboxamide
CID 2180987
N-(3-butoxypropyl)thiophene-2-carboxamide
CID 2287726
N-(2-cyclopentylsulfanylethyl)-3-methylthiophene-2-carboxamide
CID 45880718
N-[(4-Methyloxan-4-YL)methyl]thiophene-2-carboxamide
CID 103742554
3-Methyl-N-[(4-methyloxan-4-YL)methyl]thiophene-2-carboxamide
CID 110875686
N-(2-methoxyethyl)-5-(propan-2-yl)thiophene-3-carboxamide
CID 17217430
N-[3-(dimethylamino)-3-oxopropyl]-3-ethylthiophene-2-carboxamide
CID 47367173
N-(4-amino-4-oxobutyl)-3-propan-2-ylthiophene-2-carboxamide
CID 56818518
N-(3-amino-2,2-dimethyl-3-oxopropyl)-3-ethylthiophene-2-carboxamide
CID 56818529
N-[(Oxan-4-YL)methyl]thiophene-2-carboxamide
CID 62329314
N-[(5-acetylthiophen-3-yl)methyl]-2-chloroacetamide
CID 827559

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide?
The IUPAC name of N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide (CID 106243561) is N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide?
The canonical SMILES for N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide is CCc1ccsc1C(=O)NCCC(Cl)COC.
What is the InChIKey of N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide?
The InChIKey is XLLYXWGJBSNGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S/c1-3-9-5-7-17-11(9)12(15)14-6-4-10(13)8-16-2/h5,7,10H,3-4,6,8H2,1-2H3,(H,14,15).
What are the key properties of N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide?
N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide has a molecular weight of 275.80 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxybutyl)-3-ethylthiophene-2-carboxamide is sourced from PubChem (CID 106243561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).